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MMsINC code: MMs03205215

Type: Ionized
Formula: C₁₂H₁₂N₅O₅-

SMILES:

O1C(CO)C(O)C([O-])C1n1c2Nc3n(ccn3)C(=O)c2nc1

InChI:

InChI=1/C12H12N5O5/c18-3-5-7(19)8(20)11(22-5)17-4-14-6-9(17)15-12-13-1-2-16(12)10(6)21/h1-2,4-5,7-8,11,18-19H,3H2,(H,13,15)/q-1/t5-,7-,8-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6646 kcal/mol

Physical Properties
Molecular Weight: 306.258 g/mol	logS: -1.2134	SlogP: -1.0297	Reactive groups: 0

Topological Properties
Globularity: 0.0841687	Sterimol/B1: 2.28961	Sterimol/B2: 2.98966	Sterimol/B3: 4.96634
Sterimol/B4: 5.71785	Sterimol/L: 14.6393

Surface and Volume Properties
Accessible surface: 480.575	Positive charged surface: 296.211	Negative charged surface: 184.363	Volume: 247.25
Hydrophobic surface: 226.164	Hydrophilic surface: 254.411

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 1	Basic groups: 0
Chiral centers: 4

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03205214
PUBCHEM-ZINC05117646